N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

• ChemBase编号: 471847
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(c1n(ccc1)C)C(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1cccn1C)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-21(2)16-22(12-15-27-21,17-8-5-4-6-9-17)11-13-23-20(26)19(25)18-10-7-14-24(18)3/h4-10,14H,11-13,15-16H2,1-3H3,(H,23,26)
• InChIKey: GZFXKMNWNOROOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 13.368622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0501869
• LogD (pH = 7.4): 3.0501864
• Log P: 3.0501869
• 摩尔折射率: 106.1062 cm^3
• 极化性: 40.8712 Å^3
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.11
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6